6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dimethyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C20H17ClFN3O3S — CID 171903291

IUPAC6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dimethyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc(C)c4C)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C20H17ClFN3O3S/c1-9-7-23-8-15(10(9)2)25-19(26)18-14(24-20(25)27)6-17(29-18)11-4-16(28-3)13(22)5-12(11)21/h4-8,14,18H,1-3H3,(H,24,27)
InChIKeyXUCIETUBCZGDBO-UHFFFAOYSA-N
MW433.89 g/mol
LogP4.08
Rot. Bonds3

About 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dimethyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dimethyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903291) has the molecular formula C20H17ClFN3O3S and a molecular weight of 433.89 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dimethyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dimethyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903291
Molecular FormulaC20H17ClFN3O3S
Molecular Weight433.89 g/mol
Exact Mass433.07
IUPAC Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dimethyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc(C)c4C)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C20H17ClFN3O3S/c1-9-7-23-8-15(10(9)2)25-19(26)18-14(24-20(25)27)6-17(29-18)11-4-16(28-3)13(22)5-12(11)21/h4-8,14,18H,1-3H3,(H,24,27)
InChIKeyXUCIETUBCZGDBO-UHFFFAOYSA-N
XLogP4.08
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dimethyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dimethyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dimethyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903291) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dimethyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dimethyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dimethyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3NC(=O)N(c4cncc(C)c4C)C(=O)C3S2)c(Cl)cc1F.
What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dimethyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is XUCIETUBCZGDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3S/c1-9-7-23-8-15(10(9)2)25-19(26)18-14(24-20(25)27)6-17(29-18)11-4-16(28-3)13(22)5-12(11)21/h4-8,14,18H,1-3H3,(H,24,27).
What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dimethyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dimethyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 433.89 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dimethyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).